4-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate

Systemtic Name: 4-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate Openeye Name: 4-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate CAS Name: 4-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate IUPAC Name: 4-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate Traditional Name: 4-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate Formula: C13H18N2O2 MolecularWeight: 234.29422

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)C2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

C[NH+]1CCCN(CC1)C2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C13H18N2O2/c1-14-7-2-8-15(10-9-14)12-5-3-11(4-6-12)13(16)17/h3-6H,2,7-10H2,1H3,(H,16,17)